CONFLIST CL1        CL1BK CL101 CL1-1 

NATOM    CL1BK      20
NATOM    CL101      79
NATOM    CL1-1      79

IATOM    CL1BK  C1  0
IATOM    CL1BK  C2  1
IATOM    CL1BK  C3  2
IATOM    CL1BK  C4  3
IATOM    CL1BK  C5  4
IATOM    CL1BK  C6  5
IATOM    CL1BK  C7  6
IATOM    CL1BK  C8  7
IATOM    CL1BK  C9  8
IATOM    CL1BK  C10 9
IATOM    CL1BK  C11 10
IATOM    CL1BK  C12 11
IATOM    CL1BK  C13 12
IATOM    CL1BK  C14 13
IATOM    CL1BK  C15 14
IATOM    CL1BK  C16 15
IATOM    CL1BK  C17 16
IATOM    CL1BK  C18 17
IATOM    CL1BK  C19 18
IATOM    CL1BK  C20 19
IATOM    CL101 MG   0
IATOM    CL101  CHA 1
IATOM    CL101  CHB 2
IATOM    CL101  CHC 3
IATOM    CL101  CHD 4
IATOM    CL101  HHB 5
IATOM    CL101  HHC 6
IATOM    CL101  HHD 7
IATOM    CL101  N A 8
IATOM    CL101  C1A 9
IATOM    CL101  C2A 10
IATOM    CL101  C3A 11
IATOM    CL101  C4A 12
IATOM    CL101  CMA 13
IATOM    CL101  CAA 14
IATOM    CL101  CBA 15
IATOM    CL101  CGA 16
IATOM    CL101  O1A 17
IATOM    CL101  O2A 18
IATOM    CL101 1HMA 19
IATOM    CL101 2HMA 20
IATOM    CL101 3HMA 21
IATOM    CL101  H2A 22
IATOM    CL101  H3A 23
IATOM    CL101 1HAA 24
IATOM    CL101 2HAA 25
IATOM    CL101 1HBA 26
IATOM    CL101 2HBA 27
IATOM    CL101  N B 28
IATOM    CL101  C1B 29
IATOM    CL101  C2B 30
IATOM    CL101  C3B 31
IATOM    CL101  C4B 32
IATOM    CL101  CMB 33
IATOM    CL101  CAB 34
IATOM    CL101  CBB 35
IATOM    CL101  OBB 36
IATOM    CL101 1HMB 37
IATOM    CL101 2HMB 38
IATOM    CL101 3HMB 39
IATOM    CL101 1HBB 40
IATOM    CL101 2HBB 41
IATOM    CL101 3HBB 42
IATOM    CL101  N C 43
IATOM    CL101  C1C 44
IATOM    CL101  C2C 45
IATOM    CL101  C3C 46
IATOM    CL101  C4C 47
IATOM    CL101  CMC 48
IATOM    CL101  CAC 49
IATOM    CL101  CBC 50
IATOM    CL101 1HMC 51
IATOM    CL101 2HMC 52
IATOM    CL101 3HMC 53
IATOM    CL101  HAC 54
IATOM    CL101  H2C 55
IATOM    CL101 1HBC 56
IATOM    CL101 2HBC 57
IATOM    CL101 3HBC 58
IATOM    CL101  N D 59
IATOM    CL101  C1D 60
IATOM    CL101  C2D 61
IATOM    CL101  C3D 62
IATOM    CL101  C4D 63
IATOM    CL101  CMD 64
IATOM    CL101  CAD 65
IATOM    CL101  OBD 66
IATOM    CL101  CBD 67
IATOM    CL101  CGD 68
IATOM    CL101  O1D 69
IATOM    CL101  O2D 70
IATOM    CL101  CED 71
IATOM    CL101 1HMD 72
IATOM    CL101 2HMD 73
IATOM    CL101 3HMD 74
IATOM    CL101  HBD 75
IATOM    CL101 1HED 76
IATOM    CL101 2HED 77
IATOM    CL101 3HED 78
IATOM    CL1-1 MG   0
IATOM    CL1-1  CHA 1
IATOM    CL1-1  CHB 2
IATOM    CL1-1  CHC 3
IATOM    CL1-1  CHD 4
IATOM    CL1-1  HHB 5
IATOM    CL1-1  HHC 6
IATOM    CL1-1  HHD 7
IATOM    CL1-1  N A 8
IATOM    CL1-1  C1A 9
IATOM    CL1-1  C2A 10
IATOM    CL1-1  C3A 11
IATOM    CL1-1  C4A 12
IATOM    CL1-1  CMA 13
IATOM    CL1-1  CAA 14
IATOM    CL1-1  CBA 15
IATOM    CL1-1  CGA 16
IATOM    CL1-1  O1A 17
IATOM    CL1-1  O2A 18
IATOM    CL1-1 1HMA 19
IATOM    CL1-1 2HMA 20
IATOM    CL1-1 3HMA 21
IATOM    CL1-1  H2A 22
IATOM    CL1-1  H3A 23
IATOM    CL1-1 1HAA 24
IATOM    CL1-1 2HAA 25
IATOM    CL1-1 1HBA 26
IATOM    CL1-1 2HBA 27
IATOM    CL1-1  N B 28
IATOM    CL1-1  C1B 29
IATOM    CL1-1  C2B 30
IATOM    CL1-1  C3B 31
IATOM    CL1-1  C4B 32
IATOM    CL1-1  CMB 33
IATOM    CL1-1  CAB 34
IATOM    CL1-1  CBB 35
IATOM    CL1-1  OBB 36
IATOM    CL1-1 1HMB 37
IATOM    CL1-1 2HMB 38
IATOM    CL1-1 3HMB 39
IATOM    CL1-1 1HBB 40
IATOM    CL1-1 2HBB 41
IATOM    CL1-1 3HBB 42
IATOM    CL1-1  N C 43
IATOM    CL1-1  C1C 44
IATOM    CL1-1  C2C 45
IATOM    CL1-1  C3C 46
IATOM    CL1-1  C4C 47
IATOM    CL1-1  CMC 48
IATOM    CL1-1  CAC 49
IATOM    CL1-1  CBC 50
IATOM    CL1-1 1HMC 51
IATOM    CL1-1 2HMC 52
IATOM    CL1-1 3HMC 53
IATOM    CL1-1  HAC 54
IATOM    CL1-1  H2C 55
IATOM    CL1-1 1HBC 56
IATOM    CL1-1 2HBC 57
IATOM    CL1-1 3HBC 58
IATOM    CL1-1  N D 59
IATOM    CL1-1  C1D 60
IATOM    CL1-1  C2D 61
IATOM    CL1-1  C3D 62
IATOM    CL1-1  C4D 63
IATOM    CL1-1  CMD 64
IATOM    CL1-1  CAD 65
IATOM    CL1-1  OBD 66
IATOM    CL1-1  CBD 67
IATOM    CL1-1  CGD 68
IATOM    CL1-1  O1D 69
IATOM    CL1-1  O2D 70
IATOM    CL1-1  CED 71
IATOM    CL1-1 1HMD 72
IATOM    CL1-1 2HMD 73
IATOM    CL1-1 3HMD 74
IATOM    CL1-1  HBD 75
IATOM    CL1-1 1HED 76
IATOM    CL1-1 2HED 77
IATOM    CL1-1 3HED 78

ATOMNAME CL1BK    0  C1 
ATOMNAME CL1BK    1  C2 
ATOMNAME CL1BK    2  C3 
ATOMNAME CL1BK    3  C4 
ATOMNAME CL1BK    4  C5 
ATOMNAME CL101    0 MG  
ATOMNAME CL101    1  CHA
ATOMNAME CL101    2  CHB
ATOMNAME CL101    3  CHC
ATOMNAME CL101    4  CHD
ATOMNAME CL101    5  HHB
ATOMNAME CL101    6  HHC
ATOMNAME CL101    7  HHD
ATOMNAME CL101    8  N A
ATOMNAME CL101    9  C1A
ATOMNAME CL101   10  C2A
ATOMNAME CL101   11  C3A
ATOMNAME CL101   12  C4A
ATOMNAME CL101   13  CMA
ATOMNAME CL101   14  CAA
ATOMNAME CL101   15  CBA
ATOMNAME CL101   16  CGA
ATOMNAME CL101   17  O1A
ATOMNAME CL101   18  O2A
ATOMNAME CL101   19 1HMA
ATOMNAME CL101   20 2HMA
ATOMNAME CL101   21 3HMA
ATOMNAME CL101   22  H2A
ATOMNAME CL101   23  H3A
ATOMNAME CL101   24 1HAA
ATOMNAME CL101   25 2HAA
ATOMNAME CL101   26 1HBA
ATOMNAME CL101   27 2HBA
ATOMNAME CL101   28  N B
ATOMNAME CL101   29  C1B
ATOMNAME CL101   30  C2B
ATOMNAME CL101   31  C3B
ATOMNAME CL101   32  C4B
ATOMNAME CL101   33  CMB
ATOMNAME CL101   34  CAB
ATOMNAME CL101   35  CBB
ATOMNAME CL101   36  OBB
ATOMNAME CL101   37 1HMB
ATOMNAME CL101   38 2HMB
ATOMNAME CL101   39 3HMB
ATOMNAME CL101   40 1HBB
ATOMNAME CL101   41 2HBB
ATOMNAME CL101   42 3HBB
ATOMNAME CL101   43  N C
ATOMNAME CL101   44  C1C
ATOMNAME CL101   45  C2C
ATOMNAME CL101   46  C3C
ATOMNAME CL101   47  C4C
ATOMNAME CL101   48  CMC
ATOMNAME CL101   49  CAC
ATOMNAME CL101   50  CBC
ATOMNAME CL101   51 1HMC
ATOMNAME CL101   52 2HMC
ATOMNAME CL101   53 3HMC
ATOMNAME CL101   54  HAC
ATOMNAME CL101   55  H2C
ATOMNAME CL101   56 1HBC
ATOMNAME CL101   57 2HBC
ATOMNAME CL101   58 3HBC
ATOMNAME CL101   59  N D
ATOMNAME CL101   60  C1D
ATOMNAME CL101   61  C2D
ATOMNAME CL101   62  C3D
ATOMNAME CL101   63  C4D
ATOMNAME CL101   64  CMD
ATOMNAME CL101   65  CAD
ATOMNAME CL101   66  OBD
ATOMNAME CL101   67  CBD
ATOMNAME CL101   68  CGD
ATOMNAME CL101   69  O1D
ATOMNAME CL101   70  O2D
ATOMNAME CL101   71  CED
ATOMNAME CL101   72 1HMD
ATOMNAME CL101   73 2HMD
ATOMNAME CL101   74 3HMD
ATOMNAME CL101   75  HBD
ATOMNAME CL101   76 1HED
ATOMNAME CL101   77 2HED
ATOMNAME CL101   78 3HED
ATOMNAME CL1-1    0 MG  
ATOMNAME CL1-1    1  CHA
ATOMNAME CL1-1    2  CHB
ATOMNAME CL1-1    3  CHC
ATOMNAME CL1-1    4  CHD
ATOMNAME CL1-1    5  HHB
ATOMNAME CL1-1    6  HHC
ATOMNAME CL1-1    7  HHD
ATOMNAME CL1-1    8  N A
ATOMNAME CL1-1    9  C1A
ATOMNAME CL1-1   10  C2A
ATOMNAME CL1-1   11  C3A
ATOMNAME CL1-1   12  C4A
ATOMNAME CL1-1   13  CMA
ATOMNAME CL1-1   14  CAA
ATOMNAME CL1-1   15  CBA
ATOMNAME CL1-1   16  CGA
ATOMNAME CL1-1   17  O1A
ATOMNAME CL1-1   18  O2A
ATOMNAME CL1-1   19 1HMA
ATOMNAME CL1-1   20 2HMA
ATOMNAME CL1-1   21 3HMA
ATOMNAME CL1-1   22  H2A
ATOMNAME CL1-1   23  H3A
ATOMNAME CL1-1   24 1HAA
ATOMNAME CL1-1   25 2HAA
ATOMNAME CL1-1   26 1HBA
ATOMNAME CL1-1   27 2HBA
ATOMNAME CL1-1   28  N B
ATOMNAME CL1-1   29  C1B
ATOMNAME CL1-1   30  C2B
ATOMNAME CL1-1   31  C3B
ATOMNAME CL1-1   32  C4B
ATOMNAME CL1-1   33  CMB
ATOMNAME CL1-1   34  CAB
ATOMNAME CL1-1   35  CBB
ATOMNAME CL1-1   36  OBB
ATOMNAME CL1-1   37 1HMB
ATOMNAME CL1-1   38 2HMB
ATOMNAME CL1-1   39 3HMB
ATOMNAME CL1-1   40 1HBB
ATOMNAME CL1-1   41 2HBB
ATOMNAME CL1-1   42 3HBB
ATOMNAME CL1-1   43  N C
ATOMNAME CL1-1   44  C1C
ATOMNAME CL1-1   45  C2C
ATOMNAME CL1-1   46  C3C
ATOMNAME CL1-1   47  C4C
ATOMNAME CL1-1   48  CMC
ATOMNAME CL1-1   49  CAC
ATOMNAME CL1-1   50  CBC
ATOMNAME CL1-1   51 1HMC
ATOMNAME CL1-1   52 2HMC
ATOMNAME CL1-1   53 3HMC
ATOMNAME CL1-1   54  HAC
ATOMNAME CL1-1   55  H2C
ATOMNAME CL1-1   56 1HBC
ATOMNAME CL1-1   57 2HBC
ATOMNAME CL1-1   58 3HBC
ATOMNAME CL1-1   59  N D
ATOMNAME CL1-1   60  C1D
ATOMNAME CL1-1   61  C2D
ATOMNAME CL1-1   62  C3D
ATOMNAME CL1-1   63  C4D
ATOMNAME CL1-1   64  CMD
ATOMNAME CL1-1   65  CAD
ATOMNAME CL1-1   66  OBD
ATOMNAME CL1-1   67  CBD
ATOMNAME CL1-1   68  CGD
ATOMNAME CL1-1   69  O1D
ATOMNAME CL1-1   70  O2D
ATOMNAME CL1-1   71  CED
ATOMNAME CL1-1   72 1HMD
ATOMNAME CL1-1   73 2HMD
ATOMNAME CL1-1   74 3HMD
ATOMNAME CL1-1   75  HBD
ATOMNAME CL1-1   76 1HED
ATOMNAME CL1-1   77 2HED
ATOMNAME CL1-1   78 3HED









#Parameter file for BCHL
#zhenyu zhu 12/15/03

#1.Basic Conformer Informatsp3: name, pka, em, rxn.
#23456789A123456789B123456789C
PROTON   CL101      0
PROTON   CL1-1      -1
PKA      CL101      0.0
PKA      CL1-1      40.0
ELECTRON CL101      0
ELECTRON CL1-1      0
EM       CL101      0.0
EM       CL1-1      0.0
RXN      CL101      -12.41
RXN      CL1-1      -23.90

#2.Structure Connectivity
#23456789A123456789B123456789C123456789D123456789E123456789F123456789G123456789H123456789I
CONNECT  CL1BK  C1  sp2       0     O2A 0     C2 
CONNECT  CL1BK  C2  sp2       0     C1  0     C3 
CONNECT  CL1BK  C3  sp3       0     C2  0     C4  0     C5 
CONNECT  CL1BK  C4  s         0     C3 
CONNECT  CL1BK  C5  s         0     C3 

#CL101----------------------------------------------------------------
CONNECT  CL101 MG   ion       0     N A 0     N B 0     N C 0     N D
CONNECT  CL101  CHA sp2       0     C4D 0     C1A 0     CBD
CONNECT  CL101  CHB sp2       0     C4A 0     C1B 0     HHB
CONNECT  CL101  CHC sp2       0     C4B 0     C1C 0     HHC
CONNECT  CL101  CHD sp2       0     C4C 0     C1D 0     HHD
CONNECT  CL101  HHB s         0     CHB
CONNECT  CL101  HHC s         0     CHC
CONNECT  CL101  HHD s         0     CHD

#Group N A
CONNECT  CL101  N A sp2       0    MG   0     C1A 0     C4A
CONNECT  CL101  C1A sp2       0     N A 0     CHA 0     C2A
CONNECT  CL101  C2A sp3       0     C1A 0     C3A 0     CAA 0     H2A
CONNECT  CL101  C3A sp3       0     C2A 0     CMA 0     C4A 0     H3A
CONNECT  CL101  C4A sp2       0     C3A 0     CHB 0     N A
CONNECT  CL101  CMA sp3       0     C3A 0    1HMA 0    2HMA 0    3HMA
CONNECT  CL101  CAA sp3       0     C2A 0     CBA 0    1HAA 0    2HAA
CONNECT  CL101  CBA sp3       0     CAA 0     CGA 0    1HBA 0    2HBA
CONNECT  CL101  CGA sp2       0     CBA 0     O1A 0     O2A
CONNECT  CL101  O1A s         0     CGA 
CONNECT  CL101  O2A sp3       0     CGA 0     C1 

CONNECT  CL101 1HMA s         0     CMA
CONNECT  CL101 2HMA s         0     CMA
CONNECT  CL101 3HMA s         0     CMA
CONNECT  CL101  H2A s         0     C2A
CONNECT  CL101  H3A s         0     C3A
CONNECT  CL101 1HAA s         0     CAA
CONNECT  CL101 2HAA s         0     CAA
CONNECT  CL101 1HBA s         0     CBA
CONNECT  CL101 2HBA s         0     CBA

#Group N B
CONNECT  CL101  N B sp2       0    MG   0     C1B 0     C4B
CONNECT  CL101  C1B sp2       0     N B 0     CHB 0     C2B
CONNECT  CL101  C2B sp2       0     C1B 0     CMB 0     C3B
CONNECT  CL101  C3B sp2       0     C2B 0     CAB 0     C4B
CONNECT  CL101  C4B sp2       0     C3B 0     CHC 0     N B
CONNECT  CL101  CMB sp3       0     C2B 0    1HMB 0    2HMB 0    3HMB
CONNECT  CL101  CAB sp2       0     C3B 0     CBB 0     OBB
CONNECT  CL101  CBB sp3       0     CAB 0    1HBB 0    2HBB 0    3HBB
CONNECT  CL101  OBB s         0     CAB

CONNECT  CL101 1HMB s         0     CMB
CONNECT  CL101 2HMB s         0     CMB
CONNECT  CL101 3HMB s         0     CMB
CONNECT  CL101 1HBB s         0     CBB
CONNECT  CL101 2HBB s         0     CBB
CONNECT  CL101 3HBB s         0     CBB

#Group N C
CONNECT  CL101  N C sp2       0    MG   0     C1C 0     C4C
CONNECT  CL101  C1C sp2       0     N C 0     CHC 0     C2C
CONNECT  CL101  C2C sp3       0     C1C 0     CMC 0     C3C 0     H2C
CONNECT  CL101  C3C sp2       0     C2C 0     CAC 0     C4C
CONNECT  CL101  C4C sp2       0     C3C 0     CHD 0     N C
CONNECT  CL101  CMC sp3       0     C2C 0    1HMC 0    2HMC 0    3HMC
CONNECT  CL101  CAC sp2       0     C3C 0     CBC 0     HAC
CONNECT  CL101  CBC sp3       0     CAC 0    1HBC 0    2HBC 0    3HBC

CONNECT  CL101 1HMC s         0     CMC
CONNECT  CL101 2HMC s         0     CMC
CONNECT  CL101 3HMC s         0     CMC
CONNECT  CL101  HAC s         0     CAC
CONNECT  CL101  H2C s         0     C2C
CONNECT  CL101 1HBC s         0     CBC
CONNECT  CL101 2HBC s         0     CBC
CONNECT  CL101 3HBC s         0     CBC


#Group N D
CONNECT  CL101  N D sp2       0    MG   0     C1D 0     C4D
CONNECT  CL101  C1D sp2       0     N D 0     CHD 0     C2D
CONNECT  CL101  C2D sp2       0     C1D 0     CMD 0     C3D
CONNECT  CL101  C3D sp2       0     C2D 0     C4D 0     CAD
CONNECT  CL101  C4D sp2       0     C3D 0     CHA 0     N D
CONNECT  CL101  CMD sp3       0     C2D 0    1HMD 0    2HMD 0    3HMD
CONNECT  CL101  CAD sp2       0     C3D 0     OBD 0     CBD
CONNECT  CL101  OBD s         0     CAD 
CONNECT  CL101  CBD sp3       0     CHA 0     CAD 0     CGD 0     HBD
CONNECT  CL101  CGD sp2       0     CBD 0     O1D 0     O2D
CONNECT  CL101  O1D s         0     CGD 
CONNECT  CL101  O2D sp2       0     CGD 0     CED
CONNECT  CL101  CED sp3       0     O2D 0    1HED 0    2HED 0    3HED

CONNECT  CL101 1HMD s         0     CMD
CONNECT  CL101 2HMD s         0     CMD
CONNECT  CL101 3HMD s         0     CMD
CONNECT  CL101  HBD s         0     CBD
CONNECT  CL101 1HED s         0     CED
CONNECT  CL101 2HED s         0     CED
CONNECT  CL101 3HED s         0     CED


#CL1-1 ---------------------------------------------------------------
CONNECT  CL1-1 MG   ion       0     N A 0     N B 0     N C 0     N D
CONNECT  CL1-1  CHA sp2       0     C4D 0     C1A 0     CBD
CONNECT  CL1-1  CHB sp2       0     C4A 0     C1B 0     HHB
CONNECT  CL1-1  CHC sp2       0     C4B 0     C1C 0     HHC
CONNECT  CL1-1  CHD sp2       0     C4C 0     C1D 0     HHD
CONNECT  CL1-1  HHB s         0     CHB
CONNECT  CL1-1  HHC s         0     CHC
CONNECT  CL1-1  HHD s         0     CHD

#Group N A
CONNECT  CL1-1  N A sp2       0    MG   0     C1A 0     C4A
CONNECT  CL1-1  C1A sp2       0     N A 0     CHA 0     C2A
CONNECT  CL1-1  C2A sp3       0     C1A 0     C3A 0     CAA 0     H2A
CONNECT  CL1-1  C3A sp3       0     C2A 0     CMA 0     C4A 0     H3A
CONNECT  CL1-1  C4A sp2       0     C3A 0     CHB 0     N A
CONNECT  CL1-1  CMA sp3       0     C3A 0    1HMA 0    2HMA 0    3HMA
CONNECT  CL1-1  CAA sp3       0     C2A 0     CBA 0    1HAA 0    2HAA
CONNECT  CL1-1  CBA sp3       0     CAA 0     CGA 0    1HBA 0    2HBA
CONNECT  CL1-1  CGA sp2       0     CBA 0     O1A 0     O2A
CONNECT  CL1-1  O1A s         0     CGA 
CONNECT  CL1-1  O2A sp3       0     CGA 0     C1 

CONNECT  CL1-1 1HMA s         0     CMA
CONNECT  CL1-1 2HMA s         0     CMA
CONNECT  CL1-1 3HMA s         0     CMA
CONNECT  CL1-1  H2A s         0     C2A
CONNECT  CL1-1  H3A s         0     C3A
CONNECT  CL1-1 1HAA s         0     CAA
CONNECT  CL1-1 2HAA s         0     CAA
CONNECT  CL1-1 1HBA s         0     CBA
CONNECT  CL1-1 2HBA s         0     CBA

#Group N B
CONNECT  CL1-1  N B sp2       0    MG   0     C1B 0     C4B
CONNECT  CL1-1  C1B sp2       0     N B 0     CHB 0     C2B
CONNECT  CL1-1  C2B sp2       0     C1B 0     CMB 0     C3B
CONNECT  CL1-1  C3B sp2       0     C2B 0     CAB 0     C4B
CONNECT  CL1-1  C4B sp2       0     C3B 0     CHC 0     N B
CONNECT  CL1-1  CMB sp3       0     C2B 0    1HMB 0    2HMB 0    3HMB
CONNECT  CL1-1  CAB sp2       0     C3B 0     CBB 0     OBB
CONNECT  CL1-1  CBB sp3       0     CAB 0    1HBB 0    2HBB 0    3HBB
CONNECT  CL1-1  OBB s         0     CAB

CONNECT  CL1-1 1HMB s         0     CMB
CONNECT  CL1-1 2HMB s         0     CMB
CONNECT  CL1-1 3HMB s         0     CMB
CONNECT  CL1-1 1HBB s         0     CBB
CONNECT  CL1-1 2HBB s         0     CBB
CONNECT  CL1-1 3HBB s         0     CBB

#Group N C
CONNECT  CL1-1  N C sp2       0    MG   0     C1C 0     C4C
CONNECT  CL1-1  C1C sp2       0     N C 0     CHC 0     C2C
CONNECT  CL1-1  C2C sp3       0     C1C 0     CMC 0     C3C 0     H2C
CONNECT  CL1-1  C3C sp2       0     C2C 0     CAC 0     C4C
CONNECT  CL1-1  C4C sp2       0     C3C 0     CHD 0     N C
CONNECT  CL1-1  CMC sp3       0     C2C 0    1HMC 0    2HMC 0    3HMC
CONNECT  CL1-1  CAC sp2       0     C3C 0     CBC 0     HAC
CONNECT  CL1-1  CBC sp3       0     CAC 0    1HBC 0    2HBC 0    3HBC

CONNECT  CL1-1 1HMC s         0     CMC
CONNECT  CL1-1 2HMC s         0     CMC
CONNECT  CL1-1 3HMC s         0     CMC
CONNECT  CL1-1  HAC s         0     CAC
CONNECT  CL1-1  H2C s         0     C2C
CONNECT  CL1-1 1HBC s         0     CBC
CONNECT  CL1-1 2HBC s         0     CBC
CONNECT  CL1-1 3HBC s         0     CBC


#Group N D
CONNECT  CL1-1  N D sp2       0    MG   0     C1D 0     C4D
CONNECT  CL1-1  C1D sp2       0     N D 0     CHD 0     C2D
CONNECT  CL1-1  C2D sp2       0     C1D 0     CMD 0     C3D
CONNECT  CL1-1  C3D sp2       0     C2D 0     C4D 0     CAD
CONNECT  CL1-1  C4D sp2       0     C3D 0     CHA 0     N D
CONNECT  CL1-1  CMD sp3       0     C2D 0    1HMD 0    2HMD 0    3HMD
CONNECT  CL1-1  CAD sp2       0     C3D 0     OBD 0     CBD
CONNECT  CL1-1  OBD s         0     CAD 
CONNECT  CL1-1  CBD sp3       0     CHA 0     CAD 0     CGD 0     HBD
CONNECT  CL1-1  CGD sp2       0     CBD 0     O1D 0     O2D
CONNECT  CL1-1  O1D s         0     CGD 
CONNECT  CL1-1  O2D sp2       0     CGD 0     CED
CONNECT  CL1-1  CED sp3       0     O2D 0    1HED 0    2HED 0    3HED

CONNECT  CL1-1 1HMD s         0     CMD
CONNECT  CL1-1 2HMD s         0     CMD
CONNECT  CL1-1 3HMD s         0     CMD
CONNECT  CL1-1  HBD s         0     CBD
CONNECT  CL1-1 1HED s         0     CED
CONNECT  CL1-1 2HED s         0     CED
CONNECT  CL1-1 3HED s         0     CED


#3.Atom Parameters: Partial Charges and Radii
#23456789A123456789B123456789C
RADIUS   CL1   MG   1.45
RADIUS   CL1    N A 1.50
RADIUS   CL1    N B 1.50
RADIUS   CL1    N C 1.50
RADIUS   CL1    N D 1.50

RADIUS   CL1    C1  1.80
RADIUS   CL1    C2  1.80
RADIUS   CL1    C3  1.80 
RADIUS   CL1    C4  1.80
RADIUS   CL1    C5  1.80
RADIUS   CL1    CHA 1.80
RADIUS   CL1    CHB 1.80
RADIUS   CL1    CHC 1.80
RADIUS   CL1    CHD 1.80
RADIUS   CL1    C1A 1.80
RADIUS   CL1    C2A 1.80
RADIUS   CL1    C3A 1.80
RADIUS   CL1    C4A 1.80
RADIUS   CL1    CMA 1.80
RADIUS   CL1    CAA 1.80
RADIUS   CL1    CBA 1.80
RADIUS   CL1    CGA 1.80
RADIUS   CL1    C1B 1.80
RADIUS   CL1    C2B 1.80
RADIUS   CL1    C3B 1.80
RADIUS   CL1    C4B 1.80
RADIUS   CL1    CMB 1.80
RADIUS   CL1    CAB 1.80
RADIUS   CL1    CBB 1.80
RADIUS   CL1    C1C 1.80
RADIUS   CL1    C2C 1.80
RADIUS   CL1    C3C 1.80
RADIUS   CL1    C4C 1.80
RADIUS   CL1    CMC 1.80
RADIUS   CL1    CAC 1.80
RADIUS   CL1    CBC 1.80
RADIUS   CL1    C1D 1.80
RADIUS   CL1    C2D 1.80
RADIUS   CL1    C3D 1.80
RADIUS   CL1    C4D 1.80
RADIUS   CL1    CMD 1.80
RADIUS   CL1    CAD 1.80
RADIUS   CL1    CBD 1.80
RADIUS   CL1    CGD 1.80
RADIUS   CL1    CED 1.80

RADIUS   CL1    O1A 1.60
RADIUS   CL1    O2A 1.60
RADIUS   CL1    OBB 1.60
RADIUS   CL1    OBD 1.60
RADIUS   CL1    O1D 1.60
RADIUS   CL1    O2D 1.60

RADIUS   CL1    HHB 1.20
RADIUS   CL1    HHC 1.20
RADIUS   CL1    HHD 1.20
RADIUS   CL1   1HMA 1.20
RADIUS   CL1   2HMA 1.20
RADIUS   CL1   3HMA 1.20
RADIUS   CL1    H2A 1.20
RADIUS   CL1    H3A 1.20
RADIUS   CL1   1HAA 1.20
RADIUS   CL1   2HAA 1.20
RADIUS   CL1   1HBA 1.20
RADIUS   CL1   2HBA 1.20
RADIUS   CL1   1HMB 1.20
RADIUS   CL1   2HMB 1.20
RADIUS   CL1   3HMB 1.20
RADIUS   CL1   1HBB 1.20
RADIUS   CL1   2HBB 1.20
RADIUS   CL1   3HBB 1.20
RADIUS   CL1   1HMC 1.20
RADIUS   CL1   2HMC 1.20
RADIUS   CL1   3HMC 1.20
RADIUS   CL1    HAC 1.20
RADIUS   CL1    H2C 1.20
RADIUS   CL1   1HBC 1.20
RADIUS   CL1   2HBC 1.20
RADIUS   CL1   3HBC 1.20
RADIUS   CL1   1HMD 1.20
RADIUS   CL1   2HMD 1.20
RADIUS   CL1   3HMD 1.20
RADIUS   CL1    HBD 1.20
RADIUS   CL1   1HED 1.20
RADIUS   CL1   2HED 1.20
RADIUS   CL1   3HED 1.20

#23456789A123456789B123456789C
#Backbone------------------
CHARGE   CL1BK  C1    0.000
CHARGE   CL1BK  C2    0.000
CHARGE   CL1BK  C3    0.000 
CHARGE   CL1BK  C4    0.000
CHARGE   CL1BK  C5    0.000
#CL101----------------------
CHARGE   CL101 2HBC   0.090
CHARGE   CL101  CHB  -0.016
CHARGE   CL101  HHB   0.000
CHARGE   CL101  C1B  -0.008
CHARGE   CL101  C2B  -0.041
CHARGE   CL101  CMB  -0.291
CHARGE   CL101 1HMB   0.097
CHARGE   CL101 2HMB   0.097
CHARGE   CL101 3HMB   0.097
CHARGE   CL101  C3B  -0.044
CHARGE   CL101  CAB   0.220
CHARGE   CL101  CBB  -0.291
CHARGE   CL101 1HBB   0.097
CHARGE   CL101 2HBB   0.097
CHARGE   CL101 3HBB   0.097
CHARGE   CL101  OBB  -0.287
CHARGE   CL101  C4B  -0.019
CHARGE   CL101  N B  -0.208
CHARGE   CL101  CHC   0.017
CHARGE   CL101  HHC   0.000
CHARGE   CL101  C1C  -0.024
CHARGE   CL101  C2C  -0.097
CHARGE   CL101  H2C   0.097
CHARGE   CL101  CMC  -0.291
CHARGE   CL101 1HMC   0.097
CHARGE   CL101 2HMC   0.097
CHARGE   CL101 3HMC   0.097
CHARGE   CL101  C3C   0.000
CHARGE   CL101  CAC  -0.097
CHARGE   CL101  HAC   0.097
CHARGE   CL101  CBC  -0.291
CHARGE   CL101 1HBC   0.097
CHARGE   CL101 2HBC   0.097
CHARGE   CL101 3HBC   0.097
CHARGE   CL101  C4C  -0.023
CHARGE   CL101  N C  -0.054
CHARGE   CL101  CHD   0.010
CHARGE   CL101  HHD   0.000
CHARGE   CL101  C1D  -0.008
CHARGE   CL101  C2D  -0.009
CHARGE   CL101  CMD  -0.291
CHARGE   CL101 1HMD   0.097
CHARGE   CL101 2HMD   0.097
CHARGE   CL101 3HMD   0.097
CHARGE   CL101  C3D  -0.047
CHARGE   CL101  CAD   0.213
CHARGE   CL101  OBD  -0.269
CHARGE   CL101  CBD  -0.097
CHARGE   CL101  HBD   0.097
CHARGE   CL101  CGD   0.700
CHARGE   CL101  O1D  -0.350
CHARGE   CL101  O2D  -0.350
CHARGE   CL101  CED  -0.291
CHARGE   CL101 1HED   0.097
CHARGE   CL101 2HED   0.097
CHARGE   CL101 3HED   0.097
CHARGE   CL101  C4D   0.007
CHARGE   CL101  N D  -0.224
CHARGE   CL101  CHA  -0.072
CHARGE   CL101  C1A   0.008
CHARGE   CL101  C2A  -0.097
CHARGE   CL101  H2A   0.097
CHARGE   CL101  CAA  -0.194
CHARGE   CL101 1HAA   0.097
CHARGE   CL101 2HAA   0.097
CHARGE   CL101  CBA  -0.194
CHARGE   CL101 1HBA   0.097
CHARGE   CL101 2HBA   0.097
CHARGE   CL101  CGA   0.700
CHARGE   CL101  O1A  -0.350
CHARGE   CL101  O2A  -0.350
CHARGE   CL101  C3A  -0.097
CHARGE   CL101  H3A   0.097
CHARGE   CL101  CMA  -0.291
CHARGE   CL101 1HMA   0.097
CHARGE   CL101 2HMA   0.097
CHARGE   CL101 3HMA   0.097
CHARGE   CL101  C4A  -0.022
CHARGE   CL101  N A  -0.101
CHARGE   CL101 MG     1.001
#CL1-1---------------------
CHARGE   CL1-1  CHB  -0.070
CHARGE   CL1-1  HHB   0.000
CHARGE   CL1-1  C1B  -0.049
CHARGE   CL1-1  C2B  -0.093
CHARGE   CL1-1  CMB  -0.291
CHARGE   CL1-1 1HMB   0.097
CHARGE   CL1-1 2HMB   0.097
CHARGE   CL1-1 3HMB   0.097
CHARGE   CL1-1  C3B  -0.090
CHARGE   CL1-1  CAB   0.201
CHARGE   CL1-1  CBB  -0.291
CHARGE   CL1-1 1HBB   0.097
CHARGE   CL1-1 2HBB   0.097
CHARGE   CL1-1 3HBB   0.097
CHARGE   CL1-1  OBB  -0.314
CHARGE   CL1-1  C4B  -0.051
CHARGE   CL1-1  N B  -0.209
CHARGE   CL1-1  CHC  -0.063
CHARGE   CL1-1  HHC   0.000
CHARGE   CL1-1  C1C  -0.037
CHARGE   CL1-1  C2C  -0.097
CHARGE   CL1-1  H2C   0.097
CHARGE   CL1-1  CMC  -0.291
CHARGE   CL1-1 1HMC   0.097
CHARGE   CL1-1 2HMC   0.097
CHARGE   CL1-1 3HMC   0.097
CHARGE   CL1-1  C3C   0.000
CHARGE   CL1-1  CAC  -0.097
CHARGE   CL1-1  HAC   0.097
CHARGE   CL1-1  CBC  -0.291
CHARGE   CL1-1 1HBC   0.097
CHARGE   CL1-1 2HBC   0.097
CHARGE   CL1-1 3HBC   0.097
CHARGE   CL1-1  C4C  -0.064
CHARGE   CL1-1  N C  -0.126
CHARGE   CL1-1  CHD  -0.068
CHARGE   CL1-1  HHD   0.000
CHARGE   CL1-1  C1D  -0.056
CHARGE   CL1-1  C2D  -0.072
CHARGE   CL1-1  CMD  -0.291
CHARGE   CL1-1 1HMD   0.097
CHARGE   CL1-1 2HMD   0.097
CHARGE   CL1-1 3HMD   0.097
CHARGE   CL1-1  C3D  -0.094
CHARGE   CL1-1  CAD   0.206
CHARGE   CL1-1  OBD  -0.284
CHARGE   CL1-1  CBD  -0.097
CHARGE   CL1-1  HBD   0.097
CHARGE   CL1-1  CGD   0.700
CHARGE   CL1-1  O1D  -0.350
CHARGE   CL1-1  O2D  -0.350
CHARGE   CL1-1  CED  -0.291
CHARGE   CL1-1 1HED   0.097
CHARGE   CL1-1 2HED   0.097
CHARGE   CL1-1 3HED   0.097
CHARGE   CL1-1  C4D  -0.048
CHARGE   CL1-1  N D  -0.234
CHARGE   CL1-1  CHA  -0.137
CHARGE   CL1-1  C1A  -0.004
CHARGE   CL1-1  C2A  -0.097
CHARGE   CL1-1  H2A   0.097
CHARGE   CL1-1  CAA  -0.194
CHARGE   CL1-1 1HAA   0.097
CHARGE   CL1-1 2HAA   0.097
CHARGE   CL1-1  CBA  -0.194
CHARGE   CL1-1 1HBA   0.097
CHARGE   CL1-1 2HBA   0.097
CHARGE   CL1-1  CGA   0.700
CHARGE   CL1-1  O1A  -0.350
CHARGE   CL1-1  O2A  -0.350
CHARGE   CL1-1  C3A  -0.097
CHARGE   CL1-1  H3A   0.097
CHARGE   CL1-1  CMA  -0.291
CHARGE   CL1-1 1HMA   0.097
CHARGE   CL1-1 2HMA   0.097
CHARGE   CL1-1 3HMA   0.097
CHARGE   CL1-1  C4A  -0.042
CHARGE   CL1-1  N A  -0.202
CHARGE   CL1-1 MG     1.000

#4.Rotomer
#23456789A123456789B123456789CEND
